bicyclopyrone_CONF716_water

Title:	bicyclopyrone_CONF716_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/376970
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C19H20F3NO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

48
bicyclopyrone_CONF716_water
F	-5.503208	-1.290390	-0.801365
F	-4.701902	-3.254224	-0.439887
F	-4.868449	-1.844148	1.176377
O	0.661869	-1.512339	1.128946
O	3.067352	1.290186	-1.788669
O	0.668991	0.875403	-2.275187
O	-0.336455	2.116875	0.350824
O	2.289744	3.496241	0.454290
N	-2.815076	-0.402438	0.294276
C	3.001845	-1.189334	1.444944
C	4.157988	0.324255	0.076408
C	3.764222	0.128056	1.535496
C	3.909470	-2.060119	0.541082
C	4.729300	-1.062905	-0.299723
C	1.679977	-0.947322	0.756315
C	2.928917	0.547254	-0.733873
C	1.718450	-0.050030	-0.396810
C	0.570540	0.226543	-1.224939
C	-0.771190	-0.349232	-0.911002
C	-1.630305	0.143007	0.073850
C	-1.203679	-1.407273	-1.693461
C	-1.290048	1.297917	0.967534
C	-2.439846	-1.982575	-1.449888
C	-3.195645	-1.441794	-0.429098
C	-4.569797	-1.965127	-0.115919
C	-0.075958	3.300032	1.078055
C	1.010358	4.087143	0.383413
C	2.947561	3.726151	1.680292
H	2.810689	-1.656243	2.410748
H	4.866054	1.134406	-0.098078
H	3.168559	0.945644	1.942631
H	4.656183	0.017798	2.153935
H	4.562766	-2.665126	1.168768
H	3.334937	-2.752728	-0.074629
H	4.679966	-1.261753	-1.370183
H	5.781930	-1.085403	-0.017946
H	-0.571734	-1.801409	-2.478914
H	-2.212125	1.850927	1.183882
H	-0.921323	0.912207	1.929386
H	-2.783984	-2.815683	-2.045887
H	0.203554	3.065416	2.113586
H	-0.977983	3.923666	1.125688
H	0.762572	4.189135	-0.676292
H	1.024417	5.097807	0.810064
H	3.028389	4.797405	1.897775
H	2.450770	3.246302	2.529597
H	3.954324	3.316903	1.601479
H	2.179074	1.305861	-2.261021

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
F1	C25	1.340284
F2	C25	1.335731
F3	C25	1.331863
O4	C15	1.222556
O5	H48	1.006181
O5	C16	1.297577
O6	C18	1.238440
O7	C22	1.400130
O7	C26	1.413005
O8	C28	1.410200
O8	C27	1.411034
N9	C20	1.322793
N9	C24	1.322257
C10	C12	1.524774
C10	C13	1.548876
C10	C15	1.510005
C10	H29	1.089643
C11	C12	1.523970
C11	H30	1.090022
C11	C16	1.488926
C11	C14	1.546637
C12	H31	1.090424
C12	H32	1.090971
C13	H33	1.089412
C13	H34	1.090365
C13	C14	1.540620
C14	H35	1.089889
C14	H36	1.089924
C15	C17	1.461612
C16	C17	1.391255
C17	C18	1.442216
C18	C19	1.493423
C19	C20	1.396535
C19	C21	1.385186
C20	C22	1.499421
C21	H37	1.082420
C21	C23	1.385066
C22	H39	1.099950
C22	H38	1.096746
C23	H40	1.080608
C23	C24	1.380467
C24	C25	1.503414
C26	H41	1.097951
C26	H42	1.097651
C26	C27	1.510680
C27	H44	1.097119
C27	H43	1.093058
C28	H45	1.096092
C28	H46	1.094703
C28	H47	1.089618

Solvation input


CPCM Dielectric	-0.04832869Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-1466.65571415	Eh
Nuclear Repulsion	2877.86348922	Eh
Electronic Energy	-4344.51920337	Eh
One Electron Energy	-7735.96573661	Eh
Two Electron Energy	3391.44653324	Eh
Potential Energy	-2927.52341906	Eh
Kinetic Energy	1460.86770491	Eh
Virial Ratio	2.00396204
Dispersion correction	-0.028127102	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	51.60064	-48.10142	3.49923
y	24.18789	-23.18182	1.00606
z	11.29698	-10.44863	0.84835
μ [Debye]			9.50254

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1466.65571415	Eh
Final Single Point Energy	-1466.68384125
CPCM Dielectric	-0.04832869	Eh
Nuclear Repulsion	2877.86348922	Eh
Dispersion correction	-0.028127102	Eh

Report data

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